1.0 2020-03-04 22:29:13 UTC 2020-04-22 16:43:50 UTC BMDB0071483 BMDB71483 TG(i-22:0/i-16:0/15:0) 1-isodocosanoyl-2-isohexadecanoyl-3-pentadecanoyl-glycerol TG(i-22:0/i-16:0/15:0) TG(53:0) Tag(i-22:0/i-16:0/15:0) Tag(53:0) Triacylglycerol(i-22:0/i-16:0/15:0) Triacylglycerol(53:0) Triacylglycerol Triglyceride Tracylglycerol(i-22:0/i-16:0/15:0) Tracylglycerol(53:0) C56H108O6 877.474 876.814591198 (2R)-2-[(14-methylpentadecanoyl)oxy]-3-(pentadecanoyloxy)propyl 20-methylhenicosanoate (2R)-2-[(14-methylpentadecanoyl)oxy]-3-(pentadecanoyloxy)propyl 20-methylhenicosanoate [H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C InChI=1S/C56H108O6/c1-6-7-8-9-10-11-12-20-26-31-36-41-46-54(57)60-49-53(62-56(59)48-43-38-33-28-23-22-25-30-35-40-45-52(4)5)50-61-55(58)47-42-37-32-27-21-18-16-14-13-15-17-19-24-29-34-39-44-51(2)3/h51-53H,6-50H2,1-5H3/t53-/m1/s1 CHDGENWLLGMIMS-IONAWPRUSA-N belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Triacylglycerols Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Tricarboxylic acids and derivatives Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 10.45 ALOGPS logs -7.92 ALOGPS logp 20.83 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R)-2-[(14-methylpentadecanoyl)oxy]-3-(pentadecanoyloxy)propyl 20-methylhenicosanoate ChemAxon average_mass 877.474 ChemAxon mono_mass 876.814591198 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C ChemAxon formula C56H108O6 ChemAxon inchi InChI=1S/C56H108O6/c1-6-7-8-9-10-11-12-20-26-31-36-41-46-54(57)60-49-53(62-56(59)48-43-38-33-28-23-22-25-30-35-40-45-52(4)5)50-61-55(58)47-42-37-32-27-21-18-16-14-13-15-17-19-24-29-34-39-44-51(2)3/h51-53H,6-50H2,1-5H3/t53-/m1/s1 ChemAxon inchikey CHDGENWLLGMIMS-IONAWPRUSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 264.19 ChemAxon polarizability 119.42 ChemAxon rotatable_bond_count 53 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 222524 Specdb::MsMs 589207 Specdb::MsMs 589208 Specdb::MsMs 589209 Specdb::MsMs 932278 Specdb::MsMs 932279 Specdb::MsMs 932280 Specdb::MsMs 2347511 Specdb::MsMs 2347512 Specdb::MsMs 2347513 Specdb::MsMs 2490422 Specdb::MsMs 2490423 Specdb::MsMs 2490424 Specdb::MsMs 2810744 Specdb::MsMs 2810745 Specdb::MsMs 2810746 Specdb::MsMs 2828355 Specdb::MsMs 2828356 Specdb::MsMs 2828357 Specdb::MsMs 2851312 Specdb::MsMs 2851313 Specdb::MsMs 2851314 FDB040116 131775477